1-(2-ethoxyethyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide

C17H28IN5O — CID 111352033

IUPAC1-(2-ethoxyethyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
SMILESCCOCCN/C(=N\C)NCCCn1c(C)nc2ccccc21.I
InChIInChI=1S/C17H27N5O.HI/c1-4-23-13-11-20-17(18-3)19-10-7-12-22-14(2)21-15-8-5-6-9-16(15)22;/h5-6,8-9H,4,7,10-13H2,1-3H3,(H2,18,19,20);1H
InChIKeyJTUURSFEIBWEDT-UHFFFAOYSA-N
MW445.35 g/mol
LogP2.55
Rot. Bonds8

About 1-(2-ethoxyethyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide

1-(2-ethoxyethyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111352033) has the molecular formula C17H28IN5O and a molecular weight of 445.35 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
PubChem CID111352033
Molecular FormulaC17H28IN5O
Molecular Weight445.35 g/mol
Exact Mass445.13
IUPAC Name1-(2-ethoxyethyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
SMILESCCOCCN/C(=N\C)NCCCn1c(C)nc2ccccc21.I
InChIInChI=1S/C17H27N5O.HI/c1-4-23-13-11-20-17(18-3)19-10-7-12-22-14(2)21-15-8-5-6-9-16(15)22;/h5-6,8-9H,4,7,10-13H2,1-3H3,(H2,18,19,20);1H
InChIKeyJTUURSFEIBWEDT-UHFFFAOYSA-N
XLogP2.55
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.35
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111352794
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111351593
1-[4-(diethylamino)butyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111352325
1-[2-(tert-butylamino)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111766564
1-(3-methoxypropyl)-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
CID 110975119
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352544
N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111353071
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352700
methyl 6-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]hexanoate
CID 111352368
3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]-N-propylpropanamide
CID 111352604
N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]benzamide
CID 111353072
1-(3-imidazol-1-ylpropyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352474

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-ethoxyethyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide (CID 111352033) is 1-(2-ethoxyethyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-ethoxyethyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-ethoxyethyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide is CCOCCN/C(=N\C)NCCCn1c(C)nc2ccccc21.I.
What is the InChIKey of 1-(2-ethoxyethyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is JTUURSFEIBWEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O.HI/c1-4-23-13-11-20-17(18-3)19-10-7-12-22-14(2)21-15-8-5-6-9-16(15)22;/h5-6,8-9H,4,7,10-13H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-(2-ethoxyethyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide?
1-(2-ethoxyethyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 445.35 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111352033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).